N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide

C22H36NO9P — CID 102314767

IUPACN-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
SMILESCOC(OC)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](COCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C22H36NO9P/c1-15(24)23-18(21(26-4)27-5)20-19(31-22(2,3)32-20)17(33(25,28-6)29-7)14-30-13-16-11-9-8-10-12-16/h8-12,17-21H,13-14H2,1-7H3,(H,23,24)/t17-,18-,19-,20-/m1/s1
InChIKeySFNIAEPHMOGAGK-UAFMIMERSA-N
MW489.50 g/mol
LogP2.70
Rot. Bonds13

About N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide

N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide (PubChem CID 102314767) has the molecular formula C22H36NO9P and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
PubChem CID102314767
Molecular FormulaC22H36NO9P
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC NameN-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide
SMILESCOC(OC)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](COCc1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C22H36NO9P/c1-15(24)23-18(21(26-4)27-5)20-19(31-22(2,3)32-20)17(33(25,28-6)29-7)14-30-13-16-11-9-8-10-12-16/h8-12,17-21H,13-14H2,1-7H3,(H,23,24)/t17-,18-,19-,20-/m1/s1
InChIKeySFNIAEPHMOGAGK-UAFMIMERSA-N
XLogP2.70
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-dimethoxyphosphoryl-1-[(4R)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 123135743
benzyl N-[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxy-2,2-dimethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10992603
methyl (2R)-2-[(4S,5R)-5-[(1S)-1-acetamido-2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetate
CID 134973333
benzyl N-[(1R)-1-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethyl]-N-prop-2-enylcarbamate
CID 102450773
N-[(1R)-1-[(4S,5S)-5-[(1R)-1-(benzylamino)-2-phenylethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylethyl]acetamide
CID 59953192
N-(1-phenyl-2-phenylmethoxyethyl)acetamide
CID 75373023
(3R)-3-[(4S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-4-phenylmethoxybutanoic acid
CID 11373029
ethyl (4S,5S)-5-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10806043
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methyl (2R,3R)-2-ethyl-4-methyl-3-(phenylmethoxymethyl)pent-4-enoate
CID 10492730
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide?
The IUPAC name of N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide (CID 102314767) is N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide is COC(OC)[C@H](NC(C)=O)[C@H]1OC(C)(C)O[C@@H]1[C@@H](COCc1ccccc1)P(=O)(OC)OC.
What is the InChIKey of N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide?
The InChIKey is SFNIAEPHMOGAGK-UAFMIMERSA-N. The full InChI is InChI=1S/C22H36NO9P/c1-15(24)23-18(21(26-4)27-5)20-19(31-22(2,3)32-20)17(33(25,28-6)29-7)14-30-13-16-11-9-8-10-12-16/h8-12,17-21H,13-14H2,1-7H3,(H,23,24)/t17-,18-,19-,20-/m1/s1.
What are the key properties of N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide?
N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide has a molecular weight of 489.50 g/mol, XLogP of 2.70, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(4R,5S)-5-[(1R)-1-dimethoxyphosphoryl-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethoxyethyl]acetamide is sourced from PubChem (CID 102314767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).